methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate

C16H21FN2O5S — CID 53263010

IUPACmethyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-24-15(20)9-10-18-16(21)14-4-2-3-11-19(14)25(22,23)13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,18,21)
InChIKeyIBDNOBSYOAASPQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.05
Rot. Bonds6

About methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate

methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate (PubChem CID 53263010) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
PubChem CID53263010
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O5S/c1-24-15(20)9-10-18-16(21)14-4-2-3-11-19(14)25(22,23)13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,18,21)
InChIKeyIBDNOBSYOAASPQ-UHFFFAOYSA-N
XLogP1.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
propan-2-yl 3-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]propanoate
CID 51276172
1-(4-fluorophenyl)sulfonyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 43050515
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
(2R)-1-(4-fluorophenyl)sulfonyl-N-[(3-methyloxetan-3-yl)methyl]piperidine-2-carboxamide
CID 92626037
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92887594

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate (CID 53263010) is methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate?
The InChIKey is IBDNOBSYOAASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-24-15(20)9-10-18-16(21)14-4-2-3-11-19(14)25(22,23)13-7-5-12(17)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,18,21).
What are the key properties of methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate?
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate has a molecular weight of 372.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 53263010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).